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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL361812
CHEMBL361812
Compound Name RAMATROBAN
ChEMBL Synonyms BAY U 3405 | RAMATROBAN | EN 137774
Max Phase 2
Trade Names
Molecular Formula C21H21FN2O4S

Additional synonyms for CHEMBL361812 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCn1c2CC[C@H](Cc2c3ccccc13)NS(=O)(=O)c4ccc(F)cc4
Standard InChI InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7- ...
Download InChI
Standard InChI Key LDXDSHIEDAPSSA-OAHLLOKOSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL361812

Molecule Features

CHEMBL361812 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov RAMATROBAN
The Cochrane Collaboration RAMATROBAN

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL361812. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL5071 G protein-coupled receptor 44 Homo sapiens 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL4427 Prostanoid DP receptor Homo sapiens 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 0.953
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 0.952
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 0.950
CHEMBL3156 Thromboxane A2 receptor Rattus norvegicus 0.736



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5071 G protein-coupled receptor 44 Homo sapiens 1.000
CHEMBL4427 Prostanoid DP receptor Homo sapiens 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 0.995
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 0.964
CHEMBL231 Histamine H1 receptor Homo sapiens 0.940
CHEMBL3156 Thromboxane A2 receptor Rattus norvegicus 0.764

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
416.5 416.1206 3.51 6 96.78 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.6 - 3.02 .25 3 29 0.64

Structural Alerts

There are 1 structural alerts for CHEMBL361812. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LDXDSHIEDAPSSA-OAHLLOKOSA-N
PubChem SID: 144206069 SID: 170465980
Wikipedia Ramatroban

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL361812



ACToR 116649-85-5
BindingDB 50161746
ChEBI 32087
DrugBank DB13036
DrugCentral 2354
eMolecules 6719121
EPA CompTox Dashboard DTXSID1046685
FDA SRS P1ALI72U6C
Guide to Pharmacology 1910 1911
IBM Patent System 1440D1971079A9496E187A4EB05E0076
MolPort MolPort-005-943-701
Nikkaji J388.276D
PubChem 123879
PubChem: Drugs of the Future 12014153
PubChem: Thomson Pharma 14904588 14806727
SureChEMBL SCHEMBL29030
ZINC ZINC000003798772

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/LDXDSHIEDAPSSA-OAHLLOKOSA-N spacer
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